[gmx-users] Minimization of a drug alone
Ruben Martinez Buey
ruben at akilonia.cib.csic.es
Thu Jun 5 18:50:02 CEST 2003
I got it with GROMOS96, so I think it is possible with GROMACS as well!
Maybe, the drug it is not a residue in the GROMACS residue database, so
it cannot be recognized by grompp.
Hope this help
with best wishes,
"Tanos C. C. França" wrote:
> Is it possible to perform a em of a drug alone (do not docked into
> a protein ???) in gromacs ?? I have been trying but grompp do not
> recognize the .top file I generated in the PRODRG server. Is there any
> other way of generating the .top file of my DRG ??????
> Thanks a lot in advance.
> Tanos C. C. Franca.
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